From 66e47a46ee982f858923db7e66f526a214eea18c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 15 Mar 2020 17:49:22 +0100 Subject: [PATCH] Fix FC --- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- 93 files changed, 93 insertions(+), 93 deletions(-) diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index b4484fbc..adafd1ce 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index aad313dd..209351ae 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index b74ceb39..f2b539d6 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat index 24bab4cf..9deeb082 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 4c0adaaf..9e0eb604 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat index fc3dc8eb..f31218f1 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 02e9d05f..f60230e9 100644 --- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat index 05c3f56a..dd45a4ba 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat index 784e55f0..771d1ba0 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat index 4fa493d7..06c1406d 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat index 318d3404..1cb04c57 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat index a4361fa4..d882ac69 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVTZ +# method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat index ac24d24f..5188d466 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : Dalton -# method : CC3,t-aug-cc-pVQZ +# method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat index 1065fc66..f5cba1e3 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat index 6b541271..9285491e 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat index f9264213..07f1ee8c 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat index 703dcfed..efc382f5 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat index 72cce780..404be66c 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : Dalton -# method : CC3,t-aug-cc-pVQZ +# method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat index d0a8f32b..3a5c53e6 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat index f254c0a9..97086667 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat index ff722895..950ba44e 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index ee6688ec..8014df53 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 76815bd1..d9cad707 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index 72250b04..b722a23c 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat index ee4a4cc0..bf8081ae 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat index 494f89db..c918bcb5 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat index 4aa92d7e..3a7e9e86 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat index d858969e..f826bb69 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat index e379ab26..827dfb5f 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : Dalton -# method : CC3,t-aug-cc-pVQZ +# method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat index 242c349e..6633dad3 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat index 409bfd63..a640d531 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat index dd331661..8e87183c 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat index 57ea9088..177914dc 100644 --- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 61454bf6..e43ba96e 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 48b05f14..5bb4d468 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 338c8e84..a15245cf 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 37902085..a557e179 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index 88c2066a..97663a8e 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 26ec55eb..27216502 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index aa8c2a74..f3e68a24 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat index 45309a0c..e4aa93f7 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat index 2d11d5b9..e470d407 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat index 00b5101b..64432db0 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat index a63427e5..f5f9238f 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat index 3667e947..01da63da 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVTZ +# method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat index 63b12293..be6c6fdd 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : Dalton -# method : CC3,t-aug-cc-pVQZ +# method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat index 5a59aa4a..ef1fd7d8 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat index bb6cd28d..bcf4890d 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat index 18fbfeb8..1ff38949 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat index 007d1d7c..a58d6fef 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat index bbac16f6..9d3624de 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVTZ +# method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat index 4b2cd9e4..af4dec06 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : Dalton -# method : CC3,t-aug-cc-pVQZ +# method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat index 62756e40..679ceef6 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat index 9f0848fd..82ab4095 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat index 40d45dfe..8f4d1753 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index 6ee047e3..61d0980c 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index a0bcfef6..24dd00e9 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index dccf71dc..288ac1a3 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index 8ac4714a..9bc19761 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index ef8905fe..695cb911 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 10d615c4..5f45535f 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 56c30a42..f2fcccf7 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index d4566311..17884d1b 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 5c92127c..d75ce5cf 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index d91b3a99..7c6b2856 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index e880c266..fbea011d 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat index c1829ee7..071288b3 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat index 5394b47f..4fb95520 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat index 519bffbb..09e8418b 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat index 08b8609f..14e96668 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat index a15d5058..b918c09f 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVTZ +# method : CC3(FC),d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat index ed067dd3..43d91f7a 100644 --- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : Dalton -# method : CC3,t-aug-cc-pVQZ +# method : CC3(FC),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat index edbbd969..fbb3f811 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 2f16e626..9b473b03 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat index 540996c8..1b62991f 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index b21fddbd..3416ef6a 100644 --- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index 452f7d10..369ab537 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 355364f4..7b24daf3 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index daa6373a..e1562cb2 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index f31b46d1..1f3e7304 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index cb0bd03e..2491bbc1 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 46f1d0fe..feafe8cc 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 9db060d1..2316c58a 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index c5e2a9b0..063ae18c 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index 31d6d5bd..e0250a5f 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index 6217e6f5..9d3fae71 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 76ceb47b..eb3b547c 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 984bf229..f3334355 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 0ef201b8..7c2c21f0 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index e66c2547..ae3999a4 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVDZ +# method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 84695a42..eb873d28 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVQZ +# method : CC3(FC),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index abc054df..5937fd9f 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,aug-cc-pVTZ +# method : CC3(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index b8e7d3ed..836a0205 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : Dalton -# method : CC3,d-aug-cc-pVQZ +# method : CC3(FC),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true